SbH2SO3F7
Alexandria ALEXAlex-ID: agm005235477 · Space group: P2_1/c (#14)
Basic Information
Formula
SbH2SO3F7
Alex-ID
agm005235477
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
810.04
ų
Cell a
13.5933
Å
Cell b
6.9959
Å
Cell c
10.8024
Å
α angle
52.05
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SbH2SO3F7
Sb
4.00 · 7.1%
H
8.00 · 14.3%
S
4.00 · 7.1%
O
12.00 · 21.4%
F
28.00 · 50.0%
Energy & Stability
Energy above hull
0.0107
eV/atom
Formation energy
-2.2072
eV/atom
Corrected total energy
-281.7939
eV
Raw total energy
-270.7126
eV
Electronic Structure
Indirect band gap
4.8628
eV
Direct band gap
4.8674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3248
μB
Additional Information
Prototype ID
ABC2D3E7_4_spg14
Decomposition
SbSO4F3 S(OF)2 SbH3OF6 SbF5
Computed at
2022-12-17 19:19:28.501046
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235477).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005235477
data_agm005235477
_cell_length_a 13.59331
_cell_length_b 6.99594
_cell_length_c 10.80244
_cell_angle_alpha 52.04717
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 810.03640
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb1 Sb 0.01791 0.00973 0.23584 1.00000
Sb2 Sb 0.48209 0.00973 0.73584 1.00000
Sb3 Sb 0.98209 0.99027 0.76416 1.00000
Sb4 Sb 0.51791 0.99027 0.26416 1.00000
H1 H 0.84106 0.21305 0.99004 1.00000
H2 H 0.65894 0.21305 0.49004 1.00000
H3 H 0.15894 0.78695 0.00996 1.00000
H4 H 0.34106 0.78695 0.50996 1.00000
H5 H 0.58224 0.56278 0.78560 1.00000
H6 H 0.91776 0.56278 0.28560 1.00000
H7 H 0.41776 0.43722 0.21440 1.00000
H8 H 0.08224 0.43722 0.71440 1.00000
S1 S 0.73980 0.50627 0.82870 1.00000
S2 S 0.76020 0.50627 0.32870 1.00000
S3 S 0.26020 0.49373 0.17130 1.00000
S4 S 0.23980 0.49373 0.67130 1.00000
O1 O 0.79947 0.28463 0.88735 1.00000
O2 O 0.70053 0.28463 0.38735 1.00000
O3 O 0.20053 0.71537 0.11265 1.00000
O4 O 0.29947 0.71537 0.61265 1.00000
O5 O 0.63988 0.45028 0.79847 1.00000
O6 O 0.86012 0.45028 0.29847 1.00000
O7 O 0.36012 0.54972 0.20153 1.00000
O8 O 0.13988 0.54972 0.70153 1.00000
O9 O 0.74514 0.60542 0.90959 1.00000
O10 O 0.75486 0.60542 0.40959 1.00000
O11 O 0.25486 0.39458 0.09041 1.00000
O12 O 0.24514 0.39458 0.59041 1.00000
F1 F 0.88666 0.09875 0.13450 1.00000
F2 F 0.61334 0.09875 0.63450 1.00000
F3 F 0.11334 0.90125 0.86550 1.00000
F4 F 0.38666 0.90125 0.36550 1.00000
F5 F 0.99762 0.69328 0.27954 1.00000
F6 F 0.50238 0.69328 0.77954 1.00000
F7 F 0.00238 0.30672 0.72046 1.00000
F8 F 0.49762 0.30672 0.22046 1.00000
F9 F 0.14109 0.89461 0.33980 1.00000
F10 F 0.35891 0.89461 0.83980 1.00000
F11 F 0.85891 0.10539 0.66020 1.00000
F12 F 0.64109 0.10539 0.16020 1.00000
F13 F 0.94988 0.88262 0.42534 1.00000
F14 F 0.55012 0.88262 0.92534 1.00000
F15 F 0.05012 0.11738 0.57466 1.00000
F16 F 0.44988 0.11738 0.07466 1.00000
F17 F 0.03068 0.32118 0.18546 1.00000
F18 F 0.46932 0.32118 0.68546 1.00000
F19 F 0.96932 0.67882 0.81454 1.00000
F20 F 0.53068 0.67882 0.31454 1.00000
F21 F 0.07359 0.12202 0.04025 1.00000
F22 F 0.42641 0.12202 0.54025 1.00000
F23 F 0.92641 0.87798 0.95975 1.00000
F24 F 0.57359 0.87798 0.45975 1.00000
F25 F 0.78134 0.69056 0.65931 1.00000
F26 F 0.71866 0.69056 0.15931 1.00000
F27 F 0.21866 0.30944 0.34069 1.00000
F28 F 0.28134 0.30944 0.84069 1.00000
